3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 413224
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H24FN3O/c1-23-18-11-3-2-9-16(18)19(22-23)20(25)24-12-5-4-10-17(24)14-7-6-8-15(21)13-14/h6-8,13,17H,2-5,9-12H2,1H3
• InChIKey: PXVDWXJHTPDBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.078602
• LogD (pH = 7.4): 4.0786047
• Log P: 4.0786047
• 摩尔折射率: 107.6161 cm^3
• 极化性: 35.95628 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2